# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/9fd37505-90ea-4633-aa6b-b1b7db0a24e7/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for BaB4O7 / Pnma (62) / materials id 556974](https://mdr.nims.go.jp/datasets/b23153b1-87bb-458d-98b0-b2303a218702) ## Fulltext elements: [Ba, B, O]cutoff: 8.0pair_type: gaussianfeature_type: gtinvmodel_type: 3max_p: 2max_l: 8gtinv_order: 3gtinv_maxl: [8, 8]gtinv_sym: [0, 0]gtinv_version: 1electrostatic: 0mass: [137.3, 10.81, 16.0]n_pair_params: 11pair_params:- [1.0, 0.0]- [1.0, 0.7777777777777778]- [1.0, 1.5555555555555556]- [1.0, 2.3333333333333335]- [1.0, 3.111111111111111]- [1.0, 3.888888888888889]- [1.0, 4.666666666666667]- [1.0, 5.444444444444445]- [1.0, 6.222222222222222]- [1.0, 7.0]- [0.0, 0.0]n_type_pairs: 6type_pairs:- atom_type_pair: [0, 0] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [2, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1, 2]n_coeffs: 38511coeffs: [-5.158819993658194e+06, 1.361508745617013e+02, 2.677940114007462e+01, -2.259991192566980e+01, -1.417633088216874e+00, 6.968625602608038e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -1.427391879464371e+07, -2.818915212407792e+05, 6.592634667534783e+05, 1.105504458516415e+04, -6.077672402363618e+04, 5.920424839728390e+01, 1.905638687664211e+04, -1.095842369258945e+04, 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